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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CISD/cc-pCVDZ
 hartrees
Energy at 0K-78.323415
Energy at 298.15K-78.326614
HF Energy-78.040649
Nuclear repulsion energy33.200443
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/cc-pCVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3229 3229 0.00      
2 Ag 1740 1740 0.00      
3 Ag 1402 1402 0.00      
4 Au 1075 1075 0.00      
5 B1u 3206 3206 13.02      
6 B1u 1497 1497 6.82      
7 B2g 979 979 0.00      
8 B2u 3322 3322 22.29      
9 B2u 844 844 0.23      
10 B3g 3296 3296 0.00      
11 B3g 1263 1263 0.00      
12 B3u 999 999 81.53      

Unscaled Zero Point Vibrational Energy (zpe) 11425.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11425.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/cc-pCVDZ
ABC
4.82968 0.99633 0.82595

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.931 1.240
H4 0.000 -0.931 1.240
H5 0.000 -0.931 -1.240
H6 0.000 0.931 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33691.09191.09192.12302.1230
C21.33692.12302.12301.09191.0919
H31.09192.12301.86103.10022.4795
H41.09192.12301.86102.47953.1002
H52.12301.09193.10022.47951.8610
H62.12301.09192.47953.10021.8610

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.549 C1 C2 H6 121.549
C2 C1 H3 121.549 C2 C1 H4 121.549
H3 C1 H4 116.902 H5 C2 H6 116.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability